Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2283 |
2146 |
69.61 |
|
|
|
2 |
A1 |
960 |
903 |
33.70 |
|
|
|
3 |
E |
2295 |
2158 |
119.86 |
|
|
|
3 |
E |
2295 |
2158 |
119.86 |
|
|
|
4 |
E |
1048 |
986 |
14.50 |
|
|
|
4 |
E |
1048 |
986 |
14.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4964.4 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 4668.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.